On Wed, Oct 18, 2023, Robert Palmere via AMBER wrote:
>
>I am interested in simulating Cannabidiol (CBD) using the AMBER software suite.
>
>However, there seems to be missing parameters within the .frcmod file after
>running “parmchk2”.
Something is wrong with your connectivity. parmchk2 is complaining about
things like this:
c3-hc-c3 0.000 0.000 ATTN, need revision^M
But there cannot be any c3-hc-c3 bond angles, since hydrogens can only be
bonded to one other atom. Same problem for the dihedral angles:
c3-c3-hc-c3 1 0.000 0.000 2.000 ATTN, need revision
hc-c3-hc-c3 1 0.000 0.000 2.000 ATTN, need revision
ha-c3-hc-c3 1 0.000 0.000 2.000 ATTN, need revision
Double-check how you obtained the CBD.mol2 file.
....dac
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Received on Wed Oct 18 2023 - 20:30:02 PDT
